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Updated: Mar 6, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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重新评估双模式循环加法的DFT排名:准确的CCSD的影响 (T) 基准和新的双混合功能

Ruiqi Cong1, Rulin Feng1, Igor Ying Zhang1,2

  • 1Research Center for Chemical Theory at Fudan, State Key Laboratory of Porous Materials for Separation and Conversion, Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200438, China.

The journal of physical chemistry letters
|March 5, 2026
PubMed
概括

参考数据的准确性对于基准测试密度函数近似值 (DFAs) 至关重要. 这项研究表明,DFA性能排名严重依赖于参考能源质量,其中XYG7表现出色. 对于下一代的功能数据,需要高精度的多引用数据.

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